Related papers: Interaction of hydrogen peroxide molecules with no…
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here…
Sets of systematic laboratory experiments are presented -- combining Ultra High Vacuum cryogenic and plasma-line deposition techniques -- that allow us to compare H/D isotopic effects in the reaction of H2O (D2O) ice with the hydroxyl…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
A recently proposed classical-trajectory dynamical screening model for the description of multiple ionization and capture during ion-water molecule collisions is extended to incorporate dynamical screening on both the multi-center target…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
We study electrostatic interaction between molecules of the DNA in which a number of phosphate groups of the sugar-phosphate backbone are exchanged for the pyrophosphate ones. We employ a model in which the DNA is considered as a…
Because of their central importance in chemistry and biology, water molecules have been the subject of decades of intense spectroscopic investigations. Rotational spectroscopy of water vapor has yielded detailed information about the…
Water is an important molecule in the chemical and thermal balance of dense molecular gas, but knowing its history through-out the various stages of the star formation is a fundamental problem. Its molecular deuteration provides us with a…
Water is a very abundant molecule in star-forming regions. Its deuterium fractionation is an important tool for understanding its formation and evolution during the star and planet formation processes. While the HDO/H$_2$O ratio has been…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-L\"owdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE,…
Context: Hydrogen peroxide (HOOH) was recently detected toward \rho Oph A. Subsequent astrochemical modeling that included reactions in the gas phase and on the surface of dust grains was able to explain the observed abundance, and…
We have performed dispersion-corrected density-functional transition state calculations on atomic Au- and Pd- catalysis of water conversion to peroxide. The Au- ion is found to be an excellent catalyst; however, atomic Pd- has a higher…
We study the behavior of five proteins at the air-water and oil-water interfaces by all-atom molecular dynamics. The proteins are found to get distorted when pinned to the interface. This behavior is consistent with the phenomenological way…
While hydroxyl radicals ($\cdot$OH) play an important role as potent oxidizing agents in various plasma applications, their high reactivity confines them to a thin layer at the plasma-liquid interface, posing challenges in comprehending the…
Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and the universal solvation properties of water. We present a…
The electrochemical performances of the {\alpha}-MnO2/Vulcan XC-72 and {\delta}-MnO2/Vulcan XC-72 nanostructures in hydrogen peroxide (H2O2) electrosynthesis were compared herein. Both materials were synthesized by a simple hydrothermal…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…